NP-MRD: Showing NP-Card for Emarginatine C (NP0069857)

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Record Information

Version

2.0

Created at

2022-04-28 15:10:39 UTC

Updated at

2022-04-28 15:10:39 UTC

NP-MRD ID

NP0069857

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Emarginatine C

Description

Emarginatine C is found in Maytenus emarginata.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282217102D          

 61 66  0  0  1  0            999 V2000
    1.7206   -1.3583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5877   -0.6198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4510   -0.6581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8826    0.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7240    0.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820   -0.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    0.3215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -1.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0044   -1.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843   -2.2340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4073   -1.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2504   -0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4706   -0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318   -2.8002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3437   -3.4847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6309   -3.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271   -4.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6730    0.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6104    1.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212    1.7133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4313   -1.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6446   -1.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3934   -2.7166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0363   -2.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2627   -2.6989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252   -2.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4860   -4.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2974   -4.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1617   -4.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229   -4.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6910   -0.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  6  0  0  0
 22 30  1  0  0  0  0
  1 30  1  0  0  0  0
 30 31  1  6  0  0  0
  3 31  1  0  0  0  0
 30 32  1  0  0  0  0
 19 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  6  0  0  0
 22 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 21 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 20 44  1  1  0  0  0
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 49 50  1  0  0  0  0
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 52 53  1  0  0  0  0
 47 53  2  0  0  0  0
 52 54  1  0  0  0  0
 15 55  1  1  0  0  0
 14 56  1  1  0  0  0
  3 57  1  6  0  0  0
  1 58  1  1  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
M  END

     RDKit          3D

109114  0  0  0  0  0  0  0  0999 V2000
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    2.0496    1.8206   -2.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041    3.0840   -2.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664    1.2099   -1.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
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 61109  1  0
M  END


  Mrv1652304282217102D          

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 30 32  1  0  0  0  0
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 22 35  1  1  0  0  0
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 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 15 55  1  1  0  0  0
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  3 57  1  6  0  0  0
  1 58  1  1  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0069857

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1[C@@H](C)C(=O)O[C@H]2[C@@H](OC(=O)C3=CN(C)C(=O)C=C3)[C@@H](OC(C)=O)[C@]3(COC(C)=O)[C@H](O)[C@@H](OC(C)=O)[C@H]4[C@H](OC(C)=O)[C@@]3(O[C@]4(C)COC(=O)C3=C1N=CC=C3)[C@]2(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C41H48N2O18/c1-18-19(2)35(50)60-33-30(59-36(51)24-12-13-26(48)43(9)15-24)34(58-23(6)47)40(17-54-20(3)44)31(49)29(56-21(4)45)27-32(57-22(5)46)41(40,39(33,8)53)61-38(27,7)16-55-37(52)25-11-10-14-42-28(18)25/h10-15,18-19,27,29-34,49,53H,16-17H2,1-9H3/t18-,19+,27-,29-,30+,31+,32?,33-,34+,38+,39+,40-,41+/m0/s1

> <INCHI_KEY>
OOZYNQOOJZTXAC-DATIBXALSA-N

> <FORMULA>
C41H48N2O18

> <MOLECULAR_WEIGHT>
856.831

> <EXACT_MASS>
856.290212714

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
84.48705557473556

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,13S,14R,17S,18S,19S,20S,21S,22S,23S,24S,25R)-19,22,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-21,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7(12),8,10-trien-18-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
-0.5518334300000013

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.539149526776239

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.659888263193707

> <JCHEM_PKA_STRONGEST_BASIC>
2.61183585737271

> <JCHEM_POLAR_SURFACE_AREA>
266.98999999999995

> <JCHEM_REFRACTIVITY>
199.94260000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,13S,14R,17S,18S,19S,20S,21S,22S,23S,24S,25R)-19,22,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-21,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7(12),8,10-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       3.212  -2.535   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.964  -1.157   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.575  -1.228   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.381   0.145   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.952   0.132   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.180  -0.850   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.920   0.600   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.049  -2.156   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.342  -3.668   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      10.797  -4.170   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      11.960  -3.161   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.668  -1.649   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.212  -1.146   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.019  -5.227   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.108  -6.505   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.778  -7.336   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.331  -8.869   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.215  -7.497   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.952  -6.541   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.404  -6.765   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.409  -5.580   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.931  -4.113   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.827  -2.919   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.383  -1.428   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.256   0.340   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.139   2.050   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.040   3.198   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.914   3.468   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.805  -2.889   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.557  -3.798   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.937  -2.838   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.468  -5.071   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.668  -3.977   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.090  -5.038   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.047  -4.485   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.855  -4.461   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.483  -5.117   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.607  -6.697   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -5.089  -5.083   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.083  -6.737   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.907  -8.140   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.555  -8.499   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.168  -9.133   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.843  -8.404   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.046 -10.083   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.381 -11.016   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.744 -11.148   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.370 -12.555   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.465 -13.800   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.067 -13.639   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -0.972 -14.885   0.000  0.00  0.00           O+0
HETATM   52  N   UNK     0      -0.693 -12.232   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0       0.213 -10.986   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.224 -12.071   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.195  -7.796   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      10.334  -6.224   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.831   0.264   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       1.559  -2.372   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -0.087  -1.322   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -1.642  -0.618   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -1.290  -0.234   0.000  0.00  0.00           C+0
CONECT    1    2   30   58                                                  
CONECT    2    1    3   24                                                  
CONECT    3    2    4   31   57                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    9   15   56                                                  
CONECT   15   14   16   55                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   32                                                  
CONECT   20   19   21   44                                                  
CONECT   21   20   22   40                                                  
CONECT   22   21   23   30   35                                             
CONECT   23   22   24   29                                                  
CONECT   24   23    2   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   23                                                            
CONECT   30   22    1   31   32                                             
CONECT   31   30    3                                                       
CONECT   32   30   19   33   34                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   22   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   21   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   20   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   53                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52   47                                                       
CONECT   54   52                                                            
CONECT   55   15                                                            
CONECT   56   14                                                            
CONECT   57    3                                                            
CONECT   58    1   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  132    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₄₈N₂O₁₈

Average Mass

856.8310 Da

Monoisotopic Mass

856.29021 Da

IUPAC Name

(1R,3S,13S,14R,17S,18S,19S,20S,21S,22S,23S,24S,25R)-19,22,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-21,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7(12),8,10-trien-18-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@@H](C)C(=O)O[C@H]2[C@@H](OC(=O)C3=CN(C)C(=O)C=C3)[C@@H](OC(C)=O)[C@]3(COC(C)=O)[C@H](O)[C@@H](OC(C)=O)[C@H]4[C@H](OC(C)=O)[C@@]3(O[C@]4(C)COC(=O)C3=C1N=CC=C3)[C@]2(C)O

InChI Identifier

InChI=1S/C41H48N2O18/c1-18-19(2)35(50)60-33-30(59-36(51)24-12-13-26(48)43(9)15-24)34(58-23(6)47)40(17-54-20(3)44)31(49)29(56-21(4)45)27-32(57-22(5)46)41(40,39(33,8)53)61-38(27,7)16-55-37(52)25-11-10-14-42-28(18)25/h10-15,18-19,27,29-34,49,53H,16-17H2,1-9H3/t18-,19+,27-,29-,30+,31+,32?,33-,34+,38+,39+,40-,41+/m0/s1

InChI Key

OOZYNQOOJZTXAC-DATIBXALSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Maytenus emarginata	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.87	ALOGPS
logP	-0.55	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	12.66	ChemAxon
pKa (Strongest Basic)	2.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	266.99 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	199.94 m³·mol⁻¹	ChemAxon
Polarizability	84.49 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Emarginatine C (NP0069857)

MOL for NP0069857 (Emarginatine C)

3D MOL for NP0069857 (Emarginatine C)

3D SDF for NP0069857 (Emarginatine C)

3D-SDF for NP0069857 (Emarginatine C)

PDB for NP0069857 (Emarginatine C)

3D PDB for NP0069857 (Emarginatine C)

SMILES for NP0069857 (Emarginatine C)

INCHI for NP0069857 (Emarginatine C)

Structure for NP0069857 (Emarginatine C)

3D Structure for NP0069857 (Emarginatine C)